Nonzero-temperature vibronic spectra of polyatomic molecules from a zero-temperature classical trajectory
Davide Barbiero, Jiří J. L. Vaníček
Chemical Physics papers — page 13
physics.chem-phBrowse archive
Resonance Raman spectroscopy from ab initio Hagedorn wavepacket dynamics
Davide Barbiero, Léa Zupan, Jiří J. L. VaníčekNuclear-Electronic Orbital Subsystem Density Functional Theory
Denis G. ArtiukhinRare Fluctuations from Normally Hyperbolic Invariant Manifolds
Stephen WigginsA Comparative Study of Coherent and Action-Detected 2D Electronic Spectroscopies of a Multichromophore Photosynthetic System
Edoardo Amarotti, Ajeet Kumar, Luca Bolzonello et al.Iterative Projection-Based Embedding Scheme Combined with Variational Quantum Eigensolver
Hongseok Choi, Kyungmin Kim, Young Min RheeUniversal Machine-learning Molecular Dynamics at the Speed of Empirical Potentials
Tiancheng Li, Jianming Xue, Linfeng Zhang et al.Molecular Implementation of the Machine-Learned Skala Exchange-Correlation Functional in CP2K through GauXC
Franz Pöschel, Johann Pototschnig, Frederick Stein et al.Molecular Insights into Gas Nanofilms Confined Between Bulk Liquid Phases
Yafan Yang, Zufeng Zuo, Xingyu Zhao et al.UBio-MolFM: Enabling Biomolecular Dynamics at DFT Accuracy and 105 Atoms with One Untuned Potential
Lin Huang, Frank Peng, JiaJun Cheng et al.Science Done on a Machine by a Machine: AI Agents in Computational Chemistry
Pavlo O. Dral, Hassan Nawaz, Arif UllahPolyaniline as a conductive polymer and its role in improving the efficiency and conductivity of perovskite solar cells
Mehran Hosseinzadeh DizajMulti-Species Multi-Reaction Model Parametrization of a Commercial NCA Positive Electrode from Half-Cell Open-Circuit Potential Data
Michele Galasso, Petr Čech, Ivo Horstkötter et al.Coupled-cluster molecular properties across the main group that extrapolate beyond training size
Wenhao He, Xu Chen, Noah Song et al.Benchmarking Least-Squares Tensor Hypercontraction Techniques for Molecular Systems
Niklas Paulicks, Johannes TölleOperando multidimensional spectroscopy reveals A-site-dependent carrier cooling in perovskite solar cells
Edoardo Amarotti, Luca Bolzonello, Qi Shi et al.Chiral rotational dynamics in the molecular frame: Breaking symmetry with angular momentum
Alexander Blech, Monika Leibscher, Christiane P. KochTemporally Distinguishing Photocatalytic Dynamics
Catherine J. Fabiano, Shan Deneen, Yigao Yuan et al.Implementation Possibility of Quantum Simulation for Quantum Molecular Dynamics
Xingyu Zhang, Weijia Guo, Jinke Yu et al.Through the Looking-Glass: Efficient Parity-Complete Learning via Local O(2) Frames
Zemin Xu, Wenbo XieUnravelling carbene moiety role in the N-heterocyclic carbene-phosphinidenes coordination chemistry: bonding and reactivity in gold chemistry
Guillaume Thiam, Leonardo Belpassi, Paola BelanzoniChemReporter: A Framework for Curating and Exporting Large-Scale Chemical Datasets for MLIP Training
Marie Bluntzer, Jules Tilly, Christoph BrunkenExtracting a nitrile-centered, ether-assisted motif hierarchy for lithium-battery electrolyte design from billion-scale molecular space
Yifeng Xia, Guanghui Wang, Sining Wang et al.Nonadiabatic Dynamics near Multiple Light-Induced Conical Intersections under Bichromatic Driving: Quantum Wave-Packet Dynamics versus Floquet Surface Hopping
Jiayue Han, Feng An, Wenjie DouHighly Efficient 3-in-1 FPGA-Based Unit Combining an ADC, DAC, and Multichannel Pulse Generator for Pulsed EPR Spectroscopy
N. P. Isaev, A. R. Melnikov, A. V. Vedkal et al.